Datasets:
datamol-io
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safe-gpt

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1
input
stringlengths
7
3.57k
mc_labels
sequence
CN76.C79.C19CC1.c16cncc8n1.c18cccc%10c1.C5%10.[NH+]15CCOCC1
[ 339.21793790409, 0.5, 5, 1, 4, 5, 25, 6, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
Cc1cc5c8nn1.c18cccc7c1.C67.[NH+]16CCOCC1.c15nccn1C
[ 350.19753680809004, 0.35, 6, 1, 4, 6, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1cc5cc7c1.c17cc(F)c2c(c1)CNC2=O.C65.[NH+]16CCOCC1
[ 327.15033252009, 0.3157894736842105, 4, 2, 4, 5, 24, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
CO6.c16nc7ncc18.S7C.c18cccc5c1.C45.[NH+]14CCOCC1
[ 332.14272436409, 0.4117647058823529, 5, 1, 3, 6, 23, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc8c5c1.c15cccc7c1.C67.[NH+]16CCOCC1.N18C(=O)C=CC1=O
[ 349.15466895209, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
c1cc8cc5c1.c15cnc7nc1.N17CCCCC1.C68.[NH+]16CCOCC1
[ 339.21793790409, 0.5, 5, 1, 4, 5, 25, 4, 0, 0, 2, 2, 1, 1, 2, 0, 2, 2 ]
Cc1ncc8cc15.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC4.O64.C65=O.c15nc8c2ccncc2n1.c18cc7cc(F)c1.C7(=O)[O-]
[ 340.07390763190995, 0.11764705882352941, 7, 0, 3, 8, 25, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO6.C6(=O)C5.c15ccc8cc1.c18cccc7c1.C47.[NH+]14CCOCC1
[ 326.17507004808994, 0.35, 4, 1, 3, 4, 24, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO4.c14nc8cc2[nH]c5cc12.c18cc7cc(F)c1.C7(=O)[O-].C65=O.O6C
[ 343.0735732839099, 0.11764705882352941, 7, 1, 3, 8, 25, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO6.C65=O.c15ccc(N)c8c1.c18cccc7c1.C47.[NH+]14CCOCC1
[ 327.17031901609005, 0.3157894736842105, 5, 3, 3, 5, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc8cc5c1.c15cccc7c1.N17CC[NH2+]CC1.C68.[NH+]16CCOCC1
[ 339.22996538818, 0.42857142857142855, 4, 3, 4, 4, 25, 4, 0, 0, 2, 2, 2, 0, 2, 0, 2, 2 ]
Cc1cc8cnc15.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc5cc7c1.c17cccc2c1CS(=O)(=O)C2.C65.[NH+]16CCOCC1
[ 344.13149098408996, 0.3684210526315789, 4, 1, 4, 5, 24, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
CN6.C65=O.c15ccc8cc1F.c18cccc7c1.C47.[NH+]14CCOCC1
[ 329.16598258409, 0.3157894736842105, 4, 2, 3, 5, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CC4.O64.C68=O.c18ccncc17.c17cccc9c1.C59.[NH+]15CCOCC1
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CS(=O)(=O)c1ccc6cc1F.c16cccc4c1.C54.[NH+]15CCOCC1
[ 350.12206917209, 0.3333333333333333, 4, 1, 3, 6, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1ccc5c7c1.c17cccc8c1.C68.[NH+]16CCOCC1.N15CC[NH2+]CC1
[ 339.22996538818006, 0.42857142857142855, 4, 3, 4, 4, 25, 4, 0, 0, 2, 2, 2, 0, 2, 0, 2, 2 ]
c1ccnc8c1.n18cc5ccc1=O.c15cccc7c1.C67.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CN1CCc2cccc7c2C1=O.c17cccc5c1.C65.[NH+]16CCOCC1
[ 337.19105446009, 0.38095238095238093, 4, 1, 4, 4, 25, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
CS(=O)(=O)O5.c15ccc4cc1.c14cccc7c1.C67.[NH+]16CCOCC1
[ 348.12640560409, 0.3333333333333333, 5, 1, 3, 6, 24, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1c6cc(F)cc15.C6(=O)[O-].c15ncnc2sc3c(c12)CC[NH2+]C3
[ 329.06342584400005, 0.1875, 5, 2, 4, 7, 23, 2, 0, 0, 1, 1, 1, 2, 3, 0, 0, 0 ]
c1cc8cc9c1.c19cn5c(=O)cn1.C56.C16CCC1.C78.[NH+]17CCOCC1
[ 340.20195349208996, 0.5, 5, 1, 4, 5, 25, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CS(=O)(=O)C4.c14cccc6c1.c16cccc7c1.C57.[NH+]15CCOCC1
[ 346.14714104808996, 0.3684210526315789, 4, 1, 3, 5, 24, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc7cc4c1.c14cc(F)c6cc1F.C6(N)=O.C57.[NH+]15CCOCC1
[ 333.14091070809, 0.2777777777777778, 4, 3, 3, 6, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO6.C6C4.O45.c15ccc7cn1.c17cccc9c1.C89.[NH+]18CCOCC1
[ 329.18596908009, 0.42105263157894735, 5, 1, 3, 5, 24, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1nc5ccc18.N65.C6(C)=O.c18cccc7c1.C47.[NH+]14CCOCC1
[ 326.18630342808996, 0.3684210526315789, 5, 2, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC4.O64.C6(=O)C8.c18cc7ccn1.c17cccc9c1.C59.[NH+]15CCOCC1
[ 341.18596908009, 0.4, 5, 1, 3, 5, 25, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc8cc1.n18cc5ncc1=O.c15cccc7c1.C67.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
c1cc%10cc8c1.c18cnc5nc1.O75.C79.C19CC1.C6%10.[NH+]16CCOCC1
[ 326.18630342808996, 0.47368421052631576, 5, 1, 4, 5, 24, 6, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CC4.O64.C68=O.c18ncccc17.c17cccc9c1.C59.[NH+]15CCOCC1
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO4.c14ccc7c8c1.C68=O.O6C.c17cccc9c1.C59.[NH+]15CCOCC1
[ 342.16998466808997, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CC4.O64.C68=O.c18cc7ccn1.c17cccc9c1.C59.[NH+]15CCOCC1
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1cc5ncc18.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO4.c14cc8ccc17.c17cccc9c1.C59.[NH+]15CCOCC1.C68=O.O6C
[ 342.1699846680899, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CS4(=O)=O.N45.c15cccc8c1.c18cccc7c1.C67.[NH+]16CCOCC1
[ 347.14239001609, 0.3333333333333333, 5, 2, 3, 6, 24, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO4.c14ccc8c7c1.c17cccc9c1.C59.[NH+]15CCOCC1.C68=O.O6C
[ 342.1699846680899, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO4.c14c8cccc17.C68=O.O6C.c17cccc9c1.C59.[NH+]15CCOCC1
[ 342.16998466808997, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17cc2c(cc1F)CC(=O)N2.C65.[NH+]16CCOCC1
[ 327.15033252009, 0.3157894736842105, 4, 2, 4, 5, 24, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
c1cc8cc9c1.c19ccc6cc1.C56.n15cncn1.C78.[NH+]17CCOCC1
[ 335.18663777609, 0.3, 5, 1, 4, 5, 25, 5, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CO6.C65=O.c15cc8cnc1F.c18cccc7c1.C47.[NH+]14CCOCC1
[ 331.14524714008996, 0.3333333333333333, 5, 1, 3, 6, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1ccc6cc1S(C)(=O)=O.c16cccc4c1.C54.[NH+]15CCOCC1
[ 346.14714104808996, 0.3684210526315789, 4, 1, 3, 5, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
COCO5.c15cnc(F)cc14.c14cccc7c1.C67.[NH+]16CCOCC1
[ 333.16089720408996, 0.3888888888888889, 5, 1, 3, 6, 24, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC4.O64.C6(=O)C8.c18ccncc17.c17cccc9c1.C59.[NH+]15CCOCC1
[ 341.18596908009, 0.4, 5, 1, 3, 5, 25, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO4.c14ccc7cc18.C68=O.O6C.c17cccc9c1.C59.[NH+]15CCOCC1
[ 342.16998466808997, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO6.C65=O.c15c8cncc1F.c18cccc7c1.C47.[NH+]14CCOCC1
[ 331.14524714008996, 0.3333333333333333, 5, 1, 3, 6, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CN(OC)C4=O.c14ccc6cc1.c16cccc7c1.C57.[NH+]15CCOCC1
[ 341.18596908009, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CN(OC)C4=O.c14ccccc16.c16cccc7c1.C57.[NH+]15CCOCC1
[ 341.18596908009, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
Cn1ccc2c4ncc7c21.c14cc6cc(F)c1.C6(=O)[O-].C57=O.O5C
[ 327.07865866390995, 0.11764705882352941, 6, 0, 3, 7, 24, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC6.N648.C4C.c18ncc7cn1.c17cccc9c1.C59.[NH+]15CCOCC1
[ 327.21793790409, 0.47368421052631576, 5, 1, 3, 5, 24, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CN1CCc2cc7ccc2C1=O.c17cccc5c1.C65.[NH+]16CCOCC1
[ 337.19105446009, 0.38095238095238093, 4, 1, 4, 4, 25, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17ccc(F)c8c1.c18nn[n-]n1.C65.[NH+]16CCOCC1
[ 339.149538416, 0.2777777777777778, 6, 1, 4, 7, 25, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
c1cc8cc9c1.c19cnc7cn1.O75.C15CCC1.C68.[NH+]16CCOCC1
[ 326.18630342808996, 0.47368421052631576, 5, 1, 4, 5, 24, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CO6.C6(=O)C5.c15cccc8c1.c18cccc7c1.C47.[NH+]14CCOCC1
[ 326.17507004808994, 0.35, 4, 1, 3, 4, 24, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17ccc(C2=NNC(=O)CC2)cc1.C65.[NH+]16CCOCC1
[ 350.18630342808996, 0.3333333333333333, 5, 2, 4, 5, 26, 4, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17cccc8c1.n18ccnc1N.C65.[NH+]16CCOCC1
[ 335.18663777609, 0.25, 5, 3, 4, 5, 25, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
c1cc5cc7c1.c17cccc8c1.[C@@H]18CNC(=O)C1.C65.[NH+]16CCOCC1
[ 337.19105446009, 0.38095238095238093, 4, 2, 4, 4, 25, 4, 0, 0, 2, 2, 2, 0, 2, 0, 2, 2 ]
c1cc5cc7c1.c17cccc8c1.[C@H]18CNC(=O)C1.C65.[NH+]16CCOCC1
[ 337.19105446009, 0.38095238095238093, 4, 2, 4, 4, 25, 4, 0, 0, 2, 2, 2, 0, 2, 0, 2, 2 ]
CO4.c14cc8cc7c1.C68=O.O6C.c17cccc9c1.C59.[NH+]15CCOCC1
[ 342.16998466808997, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17cccn8c1=O.c18ccncc1.C65.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1cc8cc9c1.c19cnc7nc1.O75.C15CCC1.C68.[NH+]16CCOCC1
[ 326.18630342808996, 0.47368421052631576, 5, 1, 4, 5, 24, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CO6.C6(=O)C4.O45.c15ccc7cc1.c17cccc9c1.C89.[NH+]18CCOCC1
[ 342.16998466808997, 0.35, 5, 1, 3, 5, 25, 6, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17cc8ccc1F.c18nn[n-]n1.C65.[NH+]16CCOCC1
[ 339.149538416, 0.2777777777777778, 6, 1, 4, 7, 25, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
Cc1c5cncc18.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc5cc7c1.c17ccn8c(=O)c1.c18ccncc1.C65.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1cc6cc8c1.c18ccc2c(c1)COC21C[NH2+]C1.C76.[NH+]17CCOCC1
[ 338.1983309121799, 0.42857142857142855, 4, 3, 5, 4, 25, 3, 0, 0, 3, 3, 2, 0, 2, 0, 2, 2 ]
CC4.O64.C6(=O)C8.c18cccc7n1.c17cccc9c1.C59.[NH+]15CCOCC1
[ 341.18596908009, 0.4, 5, 1, 3, 5, 25, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO4.c14cccc7c18.C68=O.O6C.c17cccc9c1.C59.[NH+]15CCOCC1
[ 342.16998466808997, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CC4.O64.C6(=O)C8.c18ncccc17.c17cccc9c1.C59.[NH+]15CCOCC1
[ 341.18596908009, 0.4, 5, 1, 3, 5, 25, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CN(OC)C4=O.c14cccc6c1.c16cccc7c1.C57.[NH+]15CCOCC1
[ 341.18596908009, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17ccc8nc1.N18CCCC1=O.C65.[NH+]16CCOCC1
[ 338.18630342808996, 0.4, 5, 1, 4, 5, 25, 4, 0, 0, 2, 2, 1, 1, 2, 0, 2, 2 ]
c1cc8cc5c1.c15ccc7c2[nH]ccc12.C7(N)=O.C68.[NH+]16CCOCC1
[ 336.17065336408996, 0.25, 5, 4, 4, 5, 25, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
Cc1cc5ncc18.c18cccc7c1.C47.[NH+]14CCOCC1.N65.C6(C)=O
[ 326.18630342808996, 0.3684210526315789, 5, 2, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccnc8c1.n18ccc5cc1=O.c15cccc7c1.C67.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
c1cc8cc5c1.c15ccc7cc1.N17CC[NH2+]CC1.C68.[NH+]16CCOCC1
[ 339.22996538818, 0.42857142857142855, 4, 3, 4, 4, 25, 4, 0, 0, 2, 2, 2, 0, 2, 0, 2, 2 ]
CO6.C6C4.O45.c15cc7ccn1.c17cccc9c1.C89.[NH+]18CCOCC1
[ 329.18596908009, 0.42105263157894735, 5, 1, 3, 5, 24, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc8cc1.n18ncc5cc1=O.c15cccc7c1.C67.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CS4(=O)=O.N45.c15ccccc18.c18cccc7c1.C67.[NH+]16CCOCC1
[ 347.14239001609, 0.3333333333333333, 5, 2, 3, 6, 24, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1ccc8cc1.n18nc5ccc1=O.c15cccc7c1.C67.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
c1cc8cc5c1.c15ccc2ncc7cc2c1.C7(N)=O.C68.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 3, 4, 5, 26, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
Cc1ccc(S(C)(=O)=O)cc16.c16cccc4c1.C54.[NH+]15CCOCC1
[ 346.1471410480899, 0.3684210526315789, 4, 1, 3, 5, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
Cc1cc8cnc15.N65.C6(C)=O.c18cccc7c1.C47.[NH+]14CCOCC1
[ 326.18630342808996, 0.3684210526315789, 5, 2, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.C65=O.c15ncc(F)cc18.c18cccc7c1.C47.[NH+]14CCOCC1
[ 331.14524714008996, 0.3333333333333333, 5, 1, 3, 6, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc5cc7c1.c17ccc2c(c1)CS(=O)(=O)C2.C65.[NH+]16CCOCC1
[ 344.13149098408996, 0.3684210526315789, 4, 1, 4, 5, 24, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
Cc1c8ccnc15.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc5cc7c1.c17ccc8c(F)c1.c18nn[n-]n1.C65.[NH+]16CCOCC1
[ 339.149538416, 0.2777777777777778, 6, 1, 4, 7, 25, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
Cc1nc5ccc18.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1
[ 327.17031901609, 0.3684210526315789, 5, 1, 3, 5, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CS(=O)(=O)c1ccc6c(F)c1.c16cccc4c1.C54.[NH+]15CCOCC1
[ 350.12206917209, 0.3333333333333333, 4, 1, 3, 6, 24, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO4.c14ccc8cc17.c17cccc9c1.C59.[NH+]15CCOCC1.C68=O.O6C
[ 342.1699846680899, 0.35, 5, 1, 3, 5, 25, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO6.C65=O.c15cc(F)ncc18.c18cccc7c1.C47.[NH+]14CCOCC1
[ 331.14524714008996, 0.3333333333333333, 5, 1, 3, 6, 24, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC4C.N64.C68=O.c18cncc7c1.c17cccc9c1.C59.[NH+]15CCOCC1
[ 340.20195349208996, 0.4, 5, 2, 3, 5, 25, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc5cc7c1.c17cnc2c(c1)NC(=O)CS2.C65.[NH+]16CCOCC1
[ 342.12707430009, 0.3333333333333333, 5, 2, 4, 6, 24, 3, 0, 0, 2, 2, 1, 1, 2, 0, 1, 1 ]
CC4.O64.C68=O.c18c7cncc1F.c17cccc9c1.C59.[NH+]15CCOCC1
[ 345.16089720408996, 0.3684210526315789, 5, 1, 3, 6, 25, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cn1cnc8n1.c18ccc5cc1.c15cccc7c1.C67.[NH+]16CCOCC1
[ 335.18663777609, 0.3, 5, 1, 4, 5, 25, 4, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
CN1C(=O)NCc2cccc7c21.c17cccc5c1.C65.[NH+]16CCOCC1
[ 338.18630342809, 0.35, 5, 2, 4, 5, 25, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
CS(=O)(=O)C4.c14ccccc16.c16cccc7c1.C57.[NH+]15CCOCC1
[ 346.14714104808996, 0.3684210526315789, 4, 1, 3, 5, 24, 5, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc5cc7c1.c17ccc(=O)n8c1.c18ccncc1.C65.[NH+]16CCOCC1
[ 348.17065336408996, 0.23809523809523808, 5, 1, 4, 5, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CN1C(=O)NCc2cc7ccc21.c17cccc5c1.C65.[NH+]16CCOCC1
[ 338.18630342808996, 0.35, 5, 2, 4, 5, 25, 3, 0, 0, 2, 2, 2, 0, 2, 0, 1, 1 ]
CCC6=O.N65.c15cc8ccn1.c18cccc7c1.C47.[NH+]14CCOCC1
[ 326.18630342808996, 0.3684210526315789, 5, 2, 3, 5, 24, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.C6C4.O45.c15cncc7c1.c17cccc9c1.C89.[NH+]18CCOCC1
[ 329.18596908009, 0.42105263157894735, 5, 1, 3, 5, 24, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]